ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate

C23H25N3O4 — CID 1174931

IUPACethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)C(C#N)=C(N)O1
InChIInChI=1S/C23H25N3O4/c1-5-7-18-20(23(28)29-6-2)19(16(11-24)21(25)30-18)15-10-14-8-12(3)13(4)9-17(14)26-22(15)27/h8-10,19H,5-7,25H2,1-4H3,(H,26,27)/t19-/m1/s1
InChIKeyZLVWPXVOMNSVSK-LJQANCHMSA-N
MW407.47 g/mol
LogP3.57
Rot. Bonds5

About ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 1174931) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID1174931
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)C(C#N)=C(N)O1
InChIInChI=1S/C23H25N3O4/c1-5-7-18-20(23(28)29-6-2)19(16(11-24)21(25)30-18)15-10-14-8-12(3)13(4)9-17(14)26-22(15)27/h8-10,19H,5-7,25H2,1-4H3,(H,26,27)/t19-/m1/s1
InChIKeyZLVWPXVOMNSVSK-LJQANCHMSA-N
XLogP3.57
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate (CID 1174931) is ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is ZLVWPXVOMNSVSK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-7-18-20(23(28)29-6-2)19(16(11-24)21(25)30-18)15-10-14-8-12(3)13(4)9-17(14)26-22(15)27/h8-10,19H,5-7,25H2,1-4H3,(H,26,27)/t19-/m1/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1174931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).